146152627
  -OEChem-06142410153D

 45 47  0     0  0  0  0  0  0999 V2000
   -6.8113   -0.2315   -0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6414   -2.2065    0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    3.0221    0.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -0.7527    1.9074 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.9074    1.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707    1.2512   -0.6771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7839   -0.8058   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -0.1316    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6672   -0.5831   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705   -0.1108    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    1.3488    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -0.0620   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717   -0.7937   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081    1.7776   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -0.3249   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    0.8501    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994   -0.6522    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.2369   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    0.3246   -1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515    1.4996    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    1.9275   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -2.4591    1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592   -1.3316   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468   -1.8852   -1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769    0.2424   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -1.4763   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4016   -0.6502    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571    0.9426    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.7430    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6113    1.8240    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013   -0.3751   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -1.8600   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.4269   -1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    2.8714   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.0304   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    1.0560    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710   -1.0729    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    0.4062    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    0.3185   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    0.1139   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439    2.1996    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201   -2.3306    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538   -1.8149    2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224   -3.4990    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6452   -2.3764   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 23  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  3  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152627

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
135
26
59
42
96
139
117
31
23
71
110
116
75
131
55
126
53
54
130
91
140
115
80
10
27
127
82
109
36
129
103
134
39
40
52
95
101
37
15
51
124
68
118
78
74
79
138
106
107
113
73
57
136
102
12
29
120
125
98
17
70
60
84
77
121
90
119
2
45
114
61
30
100
9
47
4
18
105
111
93
94
43
25
83
76
22
99
108
128
63
33
20
132
19
89
141
14
11
3
58
92
112
13
122
123
72
28
56
50
137
69
49
67
34
97
85
38
35
88
104
21
44
46
48
16
64
6
81
62
86
32
5
65
41
87
24
66
7
8
133

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.52
10 0.26
11 0.09
12 -0.11
13 0.09
14 0.3
15 -0.15
16 -0.15
17 0.2
18 0.09
19 -0.15
2 -0.54
20 -0.15
21 0.54
22 0.28
23 -0.2
24 -0.18
3 -0.57
35 0.15
36 0.15
39 0.37
4 -0.21
40 0.15
41 0.15
45 0.18
5 -0.21
6 -0.73
7 0.37
8 0.23
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 6 donor
4 1 7 9 10 rings
6 12 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
08B61CB300000001

> <PUBCHEM_MMFF94_ENERGY>
45.9692

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12895064141922120682
10391435 84 18335979870029692818
11069576 57 16516511193845606706
11405975 8 18264207088437749553
117089 54 18338527459467018882
11796584 16 18187641444743025923
12236239 1 18272088318227550473
12293681 160 12612754605795046604
12403259 118 11887659715379847812
12592606 108 18412822508733654751
12760667 363 18413387640261261405
13464513 79 18407758123842357344
13533116 47 18270959154240683944
13668630 136 18408322194012330583
13685833 64 18201719536038310958
13690498 29 18114460068006350644
14117953 113 18341891870832156743
14123256 34 18408890637429337922
14420673 8 18410296921565596127
14556957 393 16878806893715865836
14767858 380 17749683913623245070
14931854 50 17822289046565431314
14955137 171 18343584066487741804
15183329 4 17968366880503815893
15188451 53 17703787015933285005
15537594 2 17676202472579362227
17349148 13 17418093282501640573
17492 54 17095526171657630256
17857418 61 18334849546195674329
193927 3 18412831291450859012
19784866 240 18408324392977713300
20028762 73 18412544302285429014
20281389 69 9655579604368731006
21033648 29 14476975458034268217
21150785 3 13623534558640448669
21267235 1 18411985753797110732
21304304 249 18131350812713329654
21756936 100 9079105648819446481
22079108 93 12895071855783793301
2215653 11 18188478164702165519
23559900 14 18189893296133696697
25269216 80 14996571754678690979
2838139 119 9727627285580143186
3004659 81 18113894978847784009
3459 39 9222944800016932878
351380 3 18410288112376214246
4098825 35 15430584048998924366
437815 12 18412825793586764969
465052 167 18341615970569742269
5104073 3 17844534512427310297
543368 44 11674875589843679703
559249 180 18341894061508128613
7970288 3 18410573955699226950
960060 61 16805035220573030064
999808 66 18272097080446254462

> <PUBCHEM_SHAPE_MULTIPOLES>
461.36
19.15
2.34
1.33
16.35
0.42
0.11
-14.24
-4.12
0.49
0.34
-0.06
-0.42
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
955.308

> <PUBCHEM_SHAPE_VOLUME>
264.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
